ID: ALA2133808
Chembl Id: CHEMBL2133808
PubChem CID: 2881199
Max Phase: Preclinical
Molecular Formula: C18H16BrCl2N3O
Molecular Weight: 360.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.C=CCn1c(=N)n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
Standard InChI: InChI=1S/C18H15Cl2N3O.BrH/c1-2-9-22-15-5-3-4-6-16(15)23(18(22)21)11-17(24)12-7-8-13(19)14(20)10-12;/h2-8,10,21H,1,9,11H2;1H
Standard InChI Key: BVFZTVBRXUHSKS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 360.24 | Molecular Weight (Monoisotopic): 359.0592 | AlogP: 4.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.50 | CX LogP: 4.37 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: -1.27 |
| 1. PubChem BioAssay data set, |
Source(1):
